Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Π |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -296.420620 |
Energy at 298.15K | -296.420558 |
HF Energy | -296.273384 |
Nuclear repulsion energy | 25.999475 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 707 | 674 | 27.07 |
B |
---|
0.53305 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.648 |
N2 | 0.000 | 0.000 | -1.204 |
Al1 | N2 | |
---|---|---|
Al1 | 1.8522 | N2 | 1.8522 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -296.375760 |
Energy at 298.15K | -296.375779 |
Nuclear repulsion energy | 29.051168 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 975 | 929 | 197.04 |
B |
---|
0.66553 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.580 |
N2 | 0.000 | 0.000 | -1.077 |
Al1 | N2 | |
---|---|---|
Al1 | 1.6576 | N2 | 1.6576 |
Electronic state